שיקום מולקולות מבקבוקי גרסה-גבוהה: גנרציה-מסוגרת-בחזקת-חופשי-אנרגיה למפת-שוב-בחזרה דרך המרחב הכימי

תקציר מקורי באנגליתarXiv:2609.04432v1 Announce Type: cross Abstract: Transferable coarse-grained (CG) force fields compress chemical space: by aggregating atoms into a reduced set of interaction beads, models such as MARTINI reduce the number of distinguishable compounds by roughly three orders of magnitude, making high-throughput screening of thermodynamic properties tractable across soft matter, with drug--membrane permeability as a well-developed example. The compression is lossy and, so far, one-way: a screen returns a combination of beads, with no established route back to the compounds it stands for. Recovering those compounds--compositional backmapping--is a one-to-many inverse map, distinct from the better-studied conformational problem of rebuilding atomic coordinates from a known mapping. Here we f